pentadecacyclo[27.25.1.12,28.04,53.06,51.08,49.010,47.012,45.014,43.016,41.018,39.020,37.022,35.024,33.026,31]hexapentaconta-1(55),2(56),3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53-octacosaene

C56H28 — CID 135009478

IUPACpentadecacyclo[27.25.1.12,28.04,53.06,51.08,49.010,47.012,45.014,43.016,41.018,39.020,37.022,35.024,33.026,31]hexapentaconta-1(55),2(56),3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53-octacosaene
SMILESc1c2cc3cc4cc5cc6cc7cc8cc9cc%10cc%11cc%12cc%13cc%14cc1c1cc2cc3cc4cc5cc6cc7cc8cc9cc%10cc%11cc%12cc%13cc%14c1
InChIInChI=1S/C56H28/c1-29-2-33-7-37-11-41-15-45-19-49-23-53-27-54-24-50-20-46-16-42-12-38-8-34-3-30(1)32-4-31(29)5-35(33)9-39(37)13-43(41)17-47(45)21-51(49)25-55(53)28-56(54)26-52(50)22-48(46)18-44(42)14-40(38)10-36(34)6-32/h1-28H
InChIKeyJXRKNHMWHBVWRS-UHFFFAOYSA-N
MW700.84 g/mol
LogP16.14
Rot. Bonds

About pentadecacyclo[27.25.1.12,28.04,53.06,51.08,49.010,47.012,45.014,43.016,41.018,39.020,37.022,35.024,33.026,31]hexapentaconta-1(55),2(56),3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53-octacosaene

pentadecacyclo[27.25.1.12,28.04,53.06,51.08,49.010,47.012,45.014,43.016,41.018,39.020,37.022,35.024,33.026,31]hexapentaconta-1(55),2(56),3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53-octacosaene (PubChem CID 135009478) has the molecular formula C56H28 and a molecular weight of 700.84 g/mol. Its IUPAC name is pentadecacyclo[27.25.1.12,28.04,53.06,51.08,49.010,47.012,45.014,43.016,41.018,39.020,37.022,35.024,33.026,31]hexapentaconta-1(55),2(56),3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53-octacosaene.

Molecular Properties

Compound Namepentadecacyclo[27.25.1.12,28.04,53.06,51.08,49.010,47.012,45.014,43.016,41.018,39.020,37.022,35.024,33.026,31]hexapentaconta-1(55),2(56),3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53-octacosaene
PubChem CID135009478
Molecular FormulaC56H28
Molecular Weight700.84 g/mol
Exact Mass700.22
IUPAC Namepentadecacyclo[27.25.1.12,28.04,53.06,51.08,49.010,47.012,45.014,43.016,41.018,39.020,37.022,35.024,33.026,31]hexapentaconta-1(55),2(56),3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53-octacosaene
SMILESc1c2cc3cc4cc5cc6cc7cc8cc9cc%10cc%11cc%12cc%13cc%14cc1c1cc2cc3cc4cc5cc6cc7cc8cc9cc%10cc%11cc%12cc%13cc%14c1
InChIInChI=1S/C56H28/c1-29-2-33-7-37-11-41-15-45-19-49-23-53-27-54-24-50-20-46-16-42-12-38-8-34-3-30(1)32-4-31(29)5-35(33)9-39(37)13-43(41)17-47(45)21-51(49)25-55(53)28-56(54)26-52(50)22-48(46)18-44(42)14-40(38)10-36(34)6-32/h1-28H
InChIKeyJXRKNHMWHBVWRS-UHFFFAOYSA-N
XLogP16.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.84
LogP ≤ 516.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze pentadecacyclo[27.25.1.12,28.04,53.06,51.08,49.010,47.012,45.014,43.016,41.018,39.020,37.022,35.024,33.026,31]hexapentaconta-1(55),2(56),3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53-octacosaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of pentadecacyclo[27.25.1.12,28.04,53.06,51.08,49.010,47.012,45.014,43.016,41.018,39.020,37.022,35.024,33.026,31]hexapentaconta-1(55),2(56),3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53-octacosaene?
The IUPAC name of pentadecacyclo[27.25.1.12,28.04,53.06,51.08,49.010,47.012,45.014,43.016,41.018,39.020,37.022,35.024,33.026,31]hexapentaconta-1(55),2(56),3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53-octacosaene (CID 135009478) is pentadecacyclo[27.25.1.12,28.04,53.06,51.08,49.010,47.012,45.014,43.016,41.018,39.020,37.022,35.024,33.026,31]hexapentaconta-1(55),2(56),3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53-octacosaene.
What is the SMILES notation for pentadecacyclo[27.25.1.12,28.04,53.06,51.08,49.010,47.012,45.014,43.016,41.018,39.020,37.022,35.024,33.026,31]hexapentaconta-1(55),2(56),3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53-octacosaene?
The canonical SMILES for pentadecacyclo[27.25.1.12,28.04,53.06,51.08,49.010,47.012,45.014,43.016,41.018,39.020,37.022,35.024,33.026,31]hexapentaconta-1(55),2(56),3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53-octacosaene is c1c2cc3cc4cc5cc6cc7cc8cc9cc%10cc%11cc%12cc%13cc%14cc1c1cc2cc3cc4cc5cc6cc7cc8cc9cc%10cc%11cc%12cc%13cc%14c1.
What is the InChIKey of pentadecacyclo[27.25.1.12,28.04,53.06,51.08,49.010,47.012,45.014,43.016,41.018,39.020,37.022,35.024,33.026,31]hexapentaconta-1(55),2(56),3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53-octacosaene?
The InChIKey is JXRKNHMWHBVWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H28/c1-29-2-33-7-37-11-41-15-45-19-49-23-53-27-54-24-50-20-46-16-42-12-38-8-34-3-30(1)32-4-31(29)5-35(33)9-39(37)13-43(41)17-47(45)21-51(49)25-55(53)28-56(54)26-52(50)22-48(46)18-44(42)14-40(38)10-36(34)6-32/h1-28H.
What are the key properties of pentadecacyclo[27.25.1.12,28.04,53.06,51.08,49.010,47.012,45.014,43.016,41.018,39.020,37.022,35.024,33.026,31]hexapentaconta-1(55),2(56),3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53-octacosaene?
pentadecacyclo[27.25.1.12,28.04,53.06,51.08,49.010,47.012,45.014,43.016,41.018,39.020,37.022,35.024,33.026,31]hexapentaconta-1(55),2(56),3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53-octacosaene has a molecular weight of 700.84 g/mol, XLogP of 16.14, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecacyclo[27.25.1.12,28.04,53.06,51.08,49.010,47.012,45.014,43.016,41.018,39.020,37.022,35.024,33.026,31]hexapentaconta-1(55),2(56),3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53-octacosaene is sourced from PubChem (CID 135009478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).